Small steric effects in isolated molecules: alkyl-substituted benzonitriles.

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60461373%3A22310%2F02%3A00006430" target="_blank" >RIV/60461373:22310/02:00006430 - isvavai.cz</a>
Result on the web
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DOI - Digital Object Identifier
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Result language
angličtina
Original language name
Small steric effects in isolated molecules: alkyl-substituted benzonitriles.
Original language description
A series of seven alkyl-substituted benzonitriles was investigated as a model for small steric effects (van der Waals tension) excluding any steric inhibition due to resonance. The energies were calcd. at a B3LYP/6-311+G(d,p) level and the gas-phase basicities of some compds. were measured by Fourier-transform ion cyclotron resonance. Substituent effects were evaluated sep. for neutral mols. and protonated forms by means of isodesmic reactions, and dissected into polar and steric effects by comparing ortho and para derivs. One or two ortho Me groups have a relatively small steric effect operating almost exclusively in the protonated form which leads to weakened basicity. An ortho tert-Bu group exerts a strong steric effect both in
Czech name
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Czech description
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Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CC - Organic chemistry
OECD FORD branch
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Publication year
2002
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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